[(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate

C46H80O10 — CID 134771951

About [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate

[(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate (PubChem CID 134771951) has the molecular formula C46H80O10 and a molecular weight of 793.14 g/mol. Its IUPAC name is [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate
• PubChem CID: 134771951
• Molecular Formula: C46H80O10
• Molecular Weight: 793.14 g/mol
• Exact Mass: 792.58
• IUPAC Name: [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C46H80O10/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(49)55-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)37-53-41(48)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,39-40,43-47,50-52H,3-9,14-15,20-38H2,1-2H3/b12-10+,13-11+,18-16+,19-17+/t39-,40-,43+,44?,45?,46-/m1/s1
• InChIKey: UWPHKXWLXZRMPQ-SZSLBYIZSA-N
• XLogP: 9.27
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.14
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate?

The IUPAC name of [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate (CID 134771951) is [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate.

What is the SMILES notation for [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate?

The canonical SMILES for [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate?

The InChIKey is UWPHKXWLXZRMPQ-SZSLBYIZSA-N. The full InChI is InChI=1S/C46H80O10/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(49)55-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)37-53-41(48)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,39-40,43-47,50-52H,3-9,14-15,20-38H2,1-2H3/b12-10+,13-11+,18-16+,19-17+/t39-,40-,43+,44?,45?,46-/m1/s1.

What are the key properties of [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate?

[(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate has a molecular weight of 793.14 g/mol, XLogP of 9.27, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate is sourced from PubChem (CID 134771951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).